Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics. (2010)

First Author: Walker B
Attributed to:  An ab initio path integral treatment of hydrogenation reactions at metal surfaces funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1063/1.3505038

PubMed Identifier: 21054031

Publication URI: http://europepmc.org/abstract/MED/21054031

Type: Journal Article/Review

Volume: 133

Parent Publication: The Journal of chemical physics

Issue: 17

ISSN: 0021-9606